3-[(3-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228582
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-10-4-2-6-12(8-10)15-20(18,19)13-7-3-5-11(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: SBCGIAAHIVKYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(3-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-m-Tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD01197551
• PubChem SID: 164284492
• PubChem CID: 2329104

CALCULATED PROPERTIES

• Acid pKa: 3.7436352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87378794
• LogD (pH = 7.4): -0.76090103
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.307924 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%